REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2j28_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 K N 1.272 121.669 120.400 -0.005 0.000 2.374 2 K HA 0.617 4.937 4.320 -0.000 0.000 0.196 2 K C 0.074 176.672 176.600 -0.003 0.000 1.023 2 K CA 0.551 56.836 56.287 -0.003 0.000 1.103 2 K CB 0.209 32.708 32.500 -0.001 0.000 0.848 2 K HN 0.329 nan 8.250 nan 0.000 0.528 3 V N 0.336 120.248 119.914 -0.004 0.000 3.899 3 V HA -0.394 3.726 4.120 -0.000 0.000 0.553 3 V C 1.120 177.212 176.094 -0.003 0.000 0.722 3 V CA 1.475 63.773 62.300 -0.004 0.000 2.125 3 V CB -0.525 31.295 31.823 -0.004 0.000 2.498 3 V HN 0.517 nan 8.190 nan 0.000 0.525 4 R N -0.953 119.545 120.500 -0.002 0.000 2.756 4 R HA 0.552 4.892 4.340 -0.000 0.000 0.170 4 R C 1.569 177.868 176.300 -0.002 0.000 0.800 4 R CA 0.946 57.045 56.100 -0.002 0.000 1.052 4 R CB 0.306 30.605 30.300 -0.002 0.000 1.437 4 R HN 0.993 nan 8.270 nan 0.000 0.607 5 A N 0.015 122.834 122.820 -0.002 0.000 2.712 5 A HA 0.348 4.668 4.320 -0.000 0.000 0.211 5 A C 0.150 177.733 177.584 -0.001 0.000 1.877 5 A CA 0.737 52.773 52.037 -0.002 0.000 0.686 5 A CB -0.178 18.821 19.000 -0.002 0.000 1.308 5 A HN 0.190 nan 8.150 nan 0.000 0.498 6 S N -1.446 114.253 115.700 -0.002 0.000 2.550 6 S HA 0.364 4.834 4.470 -0.000 0.000 0.274 6 S C -0.592 174.007 174.600 -0.002 0.000 1.110 6 S CA 0.016 58.215 58.200 -0.002 0.000 1.013 6 S CB 1.194 64.393 63.200 -0.001 0.000 1.152 6 S HN 1.455 nan 8.310 nan 0.000 0.450 7 V N 2.305 122.217 119.914 -0.003 0.000 3.170 7 V HA 0.564 4.684 4.120 -0.000 0.000 0.354 7 V C 0.419 176.511 176.094 -0.003 0.000 1.350 7 V CA 0.161 62.459 62.300 -0.004 0.000 1.244 7 V CB -1.648 30.172 31.823 -0.005 0.000 1.222 7 V HN 0.992 nan 8.190 nan 0.000 0.478 8 K N 1.144 121.543 120.400 -0.002 0.000 4.789 8 K HA -0.239 4.081 4.320 -0.000 0.000 0.215 8 K C 0.946 177.546 176.600 -0.000 0.000 1.488 8 K CA 1.347 57.633 56.287 -0.001 0.000 0.622 8 K CB -1.412 31.088 32.500 -0.001 0.000 0.708 8 K HN 0.493 nan 8.250 nan 0.000 0.620 9 K N 0.316 120.716 120.400 0.000 0.000 2.633 9 K HA 0.182 4.502 4.320 -0.000 0.000 0.166 9 K C 0.269 176.870 176.600 0.002 0.000 1.858 9 K CA 0.505 56.793 56.287 0.001 0.000 1.287 9 K CB 0.118 32.620 32.500 0.003 0.000 1.944 9 K HN 0.406 nan 8.250 nan 0.000 0.583 10 L N 1.574 122.798 121.223 0.002 0.000 3.533 10 L HA -0.388 3.952 4.340 -0.000 0.000 0.330 10 L C 0.697 177.571 176.870 0.006 0.000 1.150 10 L CA 1.858 56.700 54.840 0.003 0.000 1.275 10 L CB -1.743 40.316 42.059 0.000 0.000 1.288 10 L HN 0.741 nan 8.230 nan 0.000 0.535 11 C N -3.550 115.755 119.300 0.007 0.000 0.168 11 C HA -0.181 4.279 4.460 -0.000 0.000 0.017 11 C C 1.563 176.559 174.990 0.010 0.000 0.171 11 C CA 0.208 59.233 59.018 0.012 0.000 0.499 11 C CB -1.044 26.706 27.740 0.017 0.000 3.212 11 C HN 0.890 nan 8.230 nan 0.000 1.118 12 R N 0.776 121.283 120.500 0.012 0.000 2.125 12 R HA 0.085 4.425 4.340 -0.000 0.000 0.195 12 R C 1.494 177.800 176.300 0.010 0.000 1.138 12 R CA 1.294 57.400 56.100 0.010 0.000 1.123 12 R CB -0.876 29.429 30.300 0.009 0.000 1.049 12 R HN 0.897 nan 8.270 nan 0.000 0.503 13 N N 0.750 119.457 118.700 0.012 0.000 2.575 13 N HA 0.024 4.764 4.740 -0.000 0.000 0.192 13 N C 0.167 175.685 175.510 0.013 0.000 1.200 13 N CA -0.251 52.806 53.050 0.011 0.000 0.897 13 N CB -0.153 38.341 38.487 0.011 0.000 0.990 13 N HN 0.034 nan 8.380 nan 0.000 0.449 14 C N 2.038 121.346 119.300 0.014 0.000 2.796 14 C HA -0.022 4.438 4.460 -0.000 0.000 0.394 14 C C 1.152 176.148 174.990 0.010 0.000 1.276 14 C CA -0.523 58.503 59.018 0.014 0.000 2.038 14 C CB 0.018 27.765 27.740 0.011 0.000 2.709 14 C HN 0.460 nan 8.230 nan 0.000 0.709 15 K N 1.260 121.666 120.400 0.010 0.000 2.455 15 K HA 0.013 4.333 4.320 -0.000 0.000 0.269 15 K C 1.015 177.619 176.600 0.006 0.000 0.972 15 K CA -0.112 56.179 56.287 0.008 0.000 0.938 15 K CB 0.249 32.754 32.500 0.007 0.000 0.931 15 K HN 0.642 nan 8.250 nan 0.000 0.507 16 I N 1.919 122.492 120.570 0.005 0.000 3.102 16 I HA -0.228 3.942 4.170 -0.000 0.000 0.278 16 I C 0.771 176.890 176.117 0.004 0.000 1.316 16 I CA 0.813 62.115 61.300 0.004 0.000 1.425 16 I CB 0.026 38.028 38.000 0.003 0.000 1.073 16 I HN 0.576 nan 8.210 nan 0.000 0.503 17 V N 0.156 120.072 119.914 0.004 0.000 2.666 17 V HA -0.339 3.781 4.120 -0.000 0.000 0.147 17 V C 0.677 176.773 176.094 0.003 0.000 0.450 17 V CA 1.682 63.984 62.300 0.003 0.000 1.232 17 V CB -1.285 30.540 31.823 0.003 0.000 1.437 17 V HN 0.537 nan 8.190 nan 0.000 1.056 18 K N 0.436 120.837 120.400 0.003 0.000 2.110 18 K HA 0.757 5.077 4.320 -0.000 0.000 0.263 18 K C 0.412 177.014 176.600 0.002 0.000 0.975 18 K CA -0.138 56.151 56.287 0.002 0.000 0.895 18 K CB 1.657 34.158 32.500 0.002 0.000 1.060 18 K HN 0.592 nan 8.250 nan 0.000 0.448 19 R N 1.246 121.747 120.500 0.002 0.000 4.811 19 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 19 R C -1.077 175.224 176.300 0.002 0.000 0.883 19 R CA -0.342 55.759 56.100 0.002 0.000 0.604 19 R CB -0.619 29.682 30.300 0.002 0.000 2.066 19 R HN 0.545 nan 8.270 nan 0.000 0.366 20 D N 1.015 121.416 120.400 0.002 0.000 3.168 20 D HA 0.313 4.953 4.640 -0.000 0.000 0.255 20 D C -0.195 176.106 176.300 0.001 0.000 1.314 20 D CA 1.076 55.077 54.000 0.001 0.000 0.900 20 D CB 0.655 41.455 40.800 0.001 0.000 1.072 20 D HN 0.814 nan 8.370 nan 0.000 0.487 21 G N 0.376 109.176 108.800 0.001 0.000 2.462 21 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.283 21 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.283 21 G C -0.217 174.684 174.900 0.001 0.000 1.043 21 G CA -0.467 44.633 45.100 0.001 0.000 1.300 21 G HN 0.324 nan 8.290 nan 0.000 0.518 22 V N 2.905 122.820 119.914 0.002 0.000 2.357 22 V HA 0.459 4.579 4.120 -0.000 0.000 0.281 22 V C 1.297 177.393 176.094 0.002 0.000 1.015 22 V CA -0.154 62.147 62.300 0.002 0.000 0.827 22 V CB 0.667 32.492 31.823 0.002 0.000 1.018 22 V HN 0.611 nan 8.190 nan 0.000 0.432 23 I N 2.506 123.076 120.570 0.001 0.000 3.233 23 I HA 0.343 4.513 4.170 -0.000 0.000 0.228 23 I C 0.691 176.808 176.117 0.001 0.000 1.039 23 I CA -0.298 61.002 61.300 0.001 0.000 1.455 23 I CB -0.616 37.384 38.000 0.000 0.000 1.311 23 I HN 0.497 nan 8.210 nan 0.000 0.437 24 R N 1.274 121.774 120.500 -0.000 0.000 2.039 24 R HA -0.066 4.274 4.340 -0.000 0.000 0.308 24 R C -0.380 175.920 176.300 -0.000 0.000 1.157 24 R CA 0.685 56.784 56.100 -0.001 0.000 1.130 24 R CB -2.007 28.293 30.300 -0.001 0.000 3.108 24 R HN 0.469 nan 8.270 nan 0.000 0.505 25 V N 4.481 124.393 119.914 -0.003 0.000 2.872 25 V HA 0.288 4.408 4.120 -0.000 0.000 0.307 25 V C 1.200 177.292 176.094 -0.003 0.000 1.072 25 V CA 1.161 63.459 62.300 -0.002 0.000 1.148 25 V CB 0.862 32.682 31.823 -0.005 0.000 0.954 25 V HN 0.794 nan 8.190 nan 0.000 0.490 26 I N 3.920 124.492 120.570 0.005 0.000 3.176 26 I HA 0.158 4.328 4.170 -0.000 0.000 0.264 26 I C -0.029 176.108 176.117 0.033 0.000 1.010 26 I CA 0.862 62.169 61.300 0.012 0.000 1.576 26 I CB 0.078 38.088 38.000 0.017 0.000 2.061 26 I HN 0.953 nan 8.210 nan 0.000 0.334 27 C N 2.423 121.743 119.300 0.033 0.000 3.878 27 C HA -0.037 4.423 4.460 -0.000 0.000 0.341 27 C C 0.746 175.763 174.990 0.045 0.000 0.910 27 C CA 0.284 59.324 59.018 0.037 0.000 3.038 27 C CB -2.416 25.352 27.740 0.045 0.000 1.289 27 C HN 0.771 nan 8.230 nan 0.000 0.578 28 S N 2.593 118.311 115.700 0.031 0.000 2.658 28 S HA 0.484 4.954 4.470 -0.000 0.000 0.249 28 S C 1.283 175.895 174.600 0.020 0.000 1.363 28 S CA 1.128 59.344 58.200 0.028 0.000 0.964 28 S CB 0.674 63.885 63.200 0.018 0.000 0.973 28 S HN 2.660 nan 8.310 nan 0.000 0.588 29 A N 0.518 123.344 122.820 0.010 0.000 2.846 29 A HA -0.127 4.193 4.320 -0.000 0.000 0.287 29 A C -0.011 177.567 177.584 -0.010 0.000 1.469 29 A CA 1.268 53.304 52.037 -0.001 0.000 0.757 29 A CB -2.191 16.810 19.000 0.000 0.000 1.033 29 A HN 0.644 nan 8.150 nan 0.000 0.516 30 E N -1.325 118.869 120.200 -0.010 0.000 3.132 30 E HA 0.456 4.806 4.350 -0.000 0.000 0.241 30 E C -1.562 175.007 176.600 -0.052 0.000 1.196 30 E CA -1.711 54.658 56.400 -0.051 0.000 0.869 30 E CB 0.740 30.460 29.700 0.033 0.000 1.387 30 E HN 0.206 nan 8.360 nan 0.000 0.393 31 P HA -0.352 nan 4.420 nan 0.000 0.227 31 P C 1.012 178.295 177.300 -0.028 0.000 1.154 31 P CA 1.489 64.564 63.100 -0.041 0.000 0.879 31 P CB 0.463 32.132 31.700 -0.051 0.000 0.779 32 K N -2.159 118.210 120.400 -0.051 0.000 2.309 32 K HA 0.015 4.335 4.320 -0.000 0.000 0.210 32 K C 0.361 177.030 176.600 0.115 0.000 1.114 32 K CA 0.326 56.620 56.287 0.012 0.000 0.912 32 K CB -0.413 32.084 32.500 -0.005 0.000 1.198 32 K HN 0.072 nan 8.250 nan 0.000 0.471 33 H N 2.887 121.957 119.070 -0.000 0.000 3.125 33 H HA -0.006 4.551 4.556 -0.000 0.000 0.310 33 H C -0.202 175.126 175.328 -0.000 0.000 0.980 33 H CA 0.794 56.842 56.048 -0.000 0.000 1.422 33 H CB 0.039 29.801 29.762 -0.000 0.000 1.432 33 H HN 0.106 nan 8.280 nan 0.000 0.577 34 K N 2.078 122.544 120.400 0.111 0.000 2.800 34 K HA 0.124 4.444 4.320 -0.000 0.000 0.275 34 K C -1.182 175.435 176.600 0.028 0.000 1.294 34 K CA -0.892 55.431 56.287 0.060 0.000 1.014 34 K CB 0.755 33.283 32.500 0.047 0.000 1.380 34 K HN 0.242 nan 8.250 nan 0.000 0.543 35 Q N 3.138 122.947 119.800 0.015 0.000 2.349 35 Q HA 0.361 4.701 4.340 -0.000 0.000 0.254 35 Q C -0.242 175.760 176.000 0.004 0.000 0.980 35 Q CA -0.173 55.629 55.803 -0.001 0.000 0.924 35 Q CB 1.193 29.921 28.738 -0.017 0.000 1.209 35 Q HN 0.779 nan 8.270 nan 0.000 0.445 36 R N -0.150 120.352 120.500 0.004 0.000 3.034 36 R HA 0.244 4.584 4.340 -0.000 0.000 0.264 36 R C -0.865 175.437 176.300 0.003 0.000 1.030 36 R CA -1.086 55.016 56.100 0.004 0.000 0.903 36 R CB 0.097 30.402 30.300 0.008 0.000 1.414 36 R HN 0.450 nan 8.270 nan 0.000 0.429 37 Q N 0.654 120.456 119.800 0.003 0.000 2.333 37 Q HA 0.451 4.791 4.340 -0.000 0.000 0.299 37 Q C -0.390 175.611 176.000 0.003 0.000 1.067 37 Q CA 0.462 56.266 55.803 0.002 0.000 0.943 37 Q CB 0.672 29.411 28.738 0.002 0.000 1.233 37 Q HN 0.770 nan 8.270 nan 0.000 0.401 38 G N 0.000 108.801 108.800 0.002 0.000 0.000 38 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 38 G CA 0.000 45.101 45.100 0.002 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000